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ANALYTICONDISCOVERY-ZINC03842095

 MMsINC code: MMs00028879
Type: Neutral
Formula: C20H25N5O4
SMILES:   O1C2C(OCC2OC(=O)NC2CCCCC2)C(n2nnc(c2)-c2ncccc2)C1
InChI:   InChI=1/C20H25N5O4/c26-20(22-13-6-2-1-3-7-13)29-17-12-28-18-16(11-27-19(17)18)25-10-15(23-24-25)14-8-4-5-9-21-14/h4-5,8-10,13,16-19H,1-3,6-7,11-12H2,(H,22,26)/t16-,17+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=71.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -2.64452  SlogP: 2.2018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263437  Sterimol/B1: 2.64498  Sterimol/B2: 4.20712  Sterimol/B3: 4.99308
  Sterimol/B4: 5.40858  Sterimol/L: 22.3572 
 
 Surface and Volume Properties
  Accessible surface: 693.129  Positive charged surface: 498.709  Negative charged surface: 194.421  Volume: 371
  Hydrophobic surface: 546.119  Hydrophilic surface: 147.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.